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Herb: 1Ingredient: 1Target: 2Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46036
- Core Entity Id
- 89047
- Source Entity Count
- 1
- Preferred Name
- 1-hydroxy-3-ethyl-9,10-anthraquinone
- Name En
- Pubchem Id
- 11107822
- Smiles Canonical
- CCc1cc(O)c2c(c1)C(=O)c1ccccc1C2=O
- Molecular Formula
- C16H12O3
- Molecular Weight
- 252.2650
- Inchikey
- SPSWRIOYEJHQJQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O3/c1-2-9-7-12-14(13(17)8-9)16(19)11-6-4-3-5-10(11)15(12)18/h3-8,17H,2H2,1H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.5080
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 54.3700
- Molecular Volume
- 190.7000
- Alogp
- 3.5080
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-hydroxy-3-ethyl-9,10-anthraquinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-hydroxy-3-ethyl-9,10-anthraquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
茜草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Madder
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.化瘀止血药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
stasis-resolving hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
茜草Madder7.止血药(25-26)hemostatic medicinal2.化瘀止血药(5-5)stasis-resolving hemostatic medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN020365
Etcm Ingredient
1-hydroxy-3-ethyl-9,10-anthraquinone
Itcmdb Generated
ITX-INGREDIENT-97CDCED38869ITX-INGREDIENT-DF17FF7A26F8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.47135
Jx
2.28498
Jy
2.33866
Bic
0.71456
Cic
0.77657
Phi
2.57334
Sic
0.81718
Log D
3.245
Sc 0
19
Sc 1
21
Sc 2
31
Alog P
3.508
Chi 0
13.5685
Chi 1
9.13022
Chi 2
8.29456
Pmi X
109.478
Energy
26
Sc 3 C
8
Sc 3 P
45
Smiles
c1(O[H])c(C(=O)c(c([H])c([H])c([H])c2[H])c2C3=O)c3c([H])c(C([H])([H])C([H])([H])[H])c1[H]
Zagreb
104
37 Flag
37
Chi 3 C
1.34408
Chi 3 P
7.54743
Chi V 0
10.4349
Chi V 1
6.17456
Chi V 2
4.59489
C Count
16
Kappa 1
13.9592
Kappa 2
5.41311
Kappa 3
2.27555
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
72.487
Chi 3 Ch
0
Dipole X
-1.22512
Dipole Y
1.4817
Dipole Z
0.00021
Iac Mean
1.34856
Is Chiral
0
Tcm Name
茜草
Admet Bbb
0.054
Chi V 3 C
0.56346
Chi V 3 P
3.47357
Es Sum D O
24.772
Es Sum T N
0
E Adj Equ
258.329
E Adj Mag
369.16
Hba Count
2
Hbd Count
1
Iac Total
41.8056
Jurs Rasa
0.74074
Jurs Rncg
0.2624
Jurs Rncs
10.2903
Jurs Rpcg
0.3063
Jurs Rpcs
2.29342
Jurs Rpsa
0.25925
Jurs Sasa
412.463
Jurs Tasa
305.531
Jurs Tpsa
106.932
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
72.3252
Shadow Xz
34.4207
Shadow Yz
23.7192
Shadow Nu
3.6116
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/茜草/Structure/1-hydroxy-3-ethyl-9,10-anthraquinone.mol2
Chi V 3 Ch
0
Dipole Mag
1.92259
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
10.008
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.8093
Kappa 2 Am
4.14024
Kappa 3 Am
1.6267
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
9.966
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.938
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.485
Es Sum S Ch3
1.934
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-325.03
Jurs Dpsa 3
51.3712
Jurs Fnsa 1
0.89401
Jurs Fnsa 2
-1.22692
Jurs Fnsa 3
-0.11377
Jurs Fpsa 1
0.10598
Jurs Fpsa 2
0.06804
Jurs Fpsa 3
0.01078
Jurs Pnsa 1
368.746
Jurs Pnsa 2
-506.055
Jurs Pnsa 3
-46.9218
Jurs Ppsa 1
43.7162
Jurs Ppsa 3
4.44942
Jurs Wnsa 1
152.094
Jurs Wnsa 2
-208.729
Jurs Wnsa 3
-19.3535
Jurs Wpsa 1
18.0313
Jurs Wpsa 3
1.83522
Num Pi Bonds
0
Tcm Name En
Madder
Level1 Name
7.止血药(25-26)
Level2 Name
2.化瘀止血药(5-5)
Admet Psa 2 D
55.417
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.698
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
3.508
Admet Ext Ppb
1.85379
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
16
Organic Count
19
Rad Of Gyration
2.88451
Shadow Xyfrac
0.66917
Shadow Xzfrac
0.82437
Shadow Yzfrac
0.79259
Strain Energy
29.58
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
252.079
Molecular Sasa
426.253
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.28
Shadow Ylength
8.80139
Shadow Zlength
3.40015
Level1 Name En
hemostatic medicinal
Level2 Name En
stasis-resolving hemostatic medicinal
Admet Bbb Level
1
Molecular Savol
380.157
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.09616
Admet Solubility
-4.388
Minimized Energy
-3.58
Molecular Weight
252.080
Molecular Volume
190.7
Molecular Weight
252.265
Num Macro Chains
0
Molecular Formula
C16H12O3
Molecular Formula
C16H12O3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
105.831
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.64
Admet Ext Hepatotoxic
1.67384
Admet Unknown Alog P98
0
Molecular Surface Area
245.29
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
54.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.248
Admet Ext Ppb Applicability#Md
10.5295
Fda Maximum Daily Dose (Fdamdd)
0.894
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.2466
Admet Ext Ppb Applicability#Mdpvalue
0.722362
Molecular Fractional Polar Surface Area
0.221
Admet Ext Hepatotoxic Applicability#Md
10.66
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001718
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.017264
Quantitative Estimate Of Drug Likeness（Qed）
0.456